MMsINC Database Search


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MMsINC code: MMs02520808

Type: Ionized
Formula: C₁₇H₂₂N₃O₂S+

SMILES:

s1cccc1C([NH+]1CCOCC1)C(NC(=O)c1ccncc1)C

InChI:

InChI=1/C17H21N3O2S/c1-13(19-17(21)14-4-6-18-7-5-14)16(15-3-2-12-23-15)20-8-10-22-11-9-20/h2-7,12-13,16H,8-11H2,1H3,(H,19,21)/p+1/t13-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4321 kcal/mol

Physical Properties
Molecular Weight: 332.448 g/mol	logS: -2.33963	SlogP: 1.0133	Reactive groups: 0

Topological Properties
Globularity: 0.143252	Sterimol/B1: 2.14577	Sterimol/B2: 3.80236	Sterimol/B3: 6.07295
Sterimol/B4: 6.91063	Sterimol/L: 14.8455

Surface and Volume Properties
Accessible surface: 561.196	Positive charged surface: 397.573	Negative charged surface: 163.624	Volume: 324.5
Hydrophobic surface: 470.701	Hydrophilic surface: 90.495

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs02520807
NIH-ZINC00251581